| Properties | Image |
|---|
| MNX_ID | MNXM1122435 |
 |
| reference | chebi:159828 |
| formula | C21H25N7O5 |
| global charge | 0 |
| mol weight | 455.475 |
| InChIKey | JRCASHGTXZYSPW-XIRDDKMYSA-N |
| InChI | InChI=1S/C21H25N7O5/c22-14(7-18(23)29)19(30)27-16(6-12-9-24-10-26-12)20(31)28-17(21(32)33)5-11-8-25-15-4-2-1-3-13(11)15/h1-4,8-10,14,16-17,25H,5-7,22H2,(H2,23,29)(H,24,26)(H,27,30)(H,28,31)(H,32,33)/t14-,16-,17-/m0/s1 |
| SMILES | NC(=O)C[C@H](N)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C21H25N7O5/c22-14(7-18(23)29)19(30)27-16(6-12-9-24-10-26-12)20(31)28-17(21(32)33)5-11-8-25-15-4-2-1-3-13(11)15/h1-4,8-10,14,16-17,25H,5-7,22H2,(H2,23,29)(H,24,26)(H,27,30)(H,28,31)(H,32,33)/t14-,16-,17-/m0/s1 |
 |
| SMILES (mnx) | [CH:1]1=[CH:2][CH:4]=[C:15]2[C:13](=[CH:3]1)[C:11]([CH2:5][C@@H:17]([C:21](=[O:32])[OH:33])[N:28]=[C:20]([C@H:16]([CH2:6][C:12]1=[CH:9][N:24]=[CH:10][NH:26]1)[N:27]=[C:19]([C@H:14]([CH2:7][C:18](=[NH:23])[OH:29])[NH2:22])[OH:30])[OH:31])=[CH:8][NH:25]2 |
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